(1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one

C30H24F6O4 — CID 134142452

IUPAC(1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)cc1
InChIInChI=1S/C30H24F6O4/c1-38-24-12-5-19(6-13-24)4-7-20-17-25(39-2)18-28(40-3)26(20)14-11-23(37)10-8-21-16-22(29(31,32)33)9-15-27(21)30(34,35)36/h4-18H,1-3H3/b7-4+,10-8+,14-11+
InChIKeyIWQYSSFVHPCIOF-IIXWSKKDSA-N
MW562.51 g/mol
LogP8.22
Rot. Bonds9

About (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one

(1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one (PubChem CID 134142452) has the molecular formula C30H24F6O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
PubChem CID134142452
Molecular FormulaC30H24F6O4
Molecular Weight562.51 g/mol
Exact Mass562.16
IUPAC Name(1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)cc1
InChIInChI=1S/C30H24F6O4/c1-38-24-12-5-19(6-13-24)4-7-20-17-25(39-2)18-28(40-3)26(20)14-11-23(37)10-8-21-16-22(29(31,32)33)9-15-27(21)30(34,35)36/h4-18H,1-3H3/b7-4+,10-8+,14-11+
InChIKeyIWQYSSFVHPCIOF-IIXWSKKDSA-N
XLogP8.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one (CID 134142452) is (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)cc1.
What is the InChIKey of (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The InChIKey is IWQYSSFVHPCIOF-IIXWSKKDSA-N. The full InChI is InChI=1S/C30H24F6O4/c1-38-24-12-5-19(6-13-24)4-7-20-17-25(39-2)18-28(40-3)26(20)14-11-23(37)10-8-21-16-22(29(31,32)33)9-15-27(21)30(34,35)36/h4-18H,1-3H3/b7-4+,10-8+,14-11+.
What are the key properties of (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one has a molecular weight of 562.51 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[2,5-bis(trifluoromethyl)phenyl]-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 134142452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).